N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

C21H29N3O3S — CID 24791517

IUPACN-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCSc1cccc(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1
InChIInChI=1S/C21H29N3O3S/c1-28-18-6-2-5-16(13-18)14-22-21(27)17-8-9-20(26)24(15-17)12-4-11-23-10-3-7-19(23)25/h2,5-6,13,17H,3-4,7-12,14-15H2,1H3,(H,22,27)
InChIKeyVHFAQGFNXRCAQQ-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.28
Rot. Bonds8

About N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 24791517) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID24791517
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCSc1cccc(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1
InChIInChI=1S/C21H29N3O3S/c1-28-18-6-2-5-16(13-18)14-22-21(27)17-8-9-20(26)24(15-17)12-4-11-23-10-3-7-19(23)25/h2,5-6,13,17H,3-4,7-12,14-15H2,1H3,(H,22,27)
InChIKeyVHFAQGFNXRCAQQ-UHFFFAOYSA-N
XLogP2.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (CID 24791517) is N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is CSc1cccc(CNC(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1.
What is the InChIKey of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is VHFAQGFNXRCAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-28-18-6-2-5-16(13-18)14-22-21(27)17-8-9-20(26)24(15-17)12-4-11-23-10-3-7-19(23)25/h2,5-6,13,17H,3-4,7-12,14-15H2,1H3,(H,22,27).
What are the key properties of N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 24791517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).